USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Set 1.1: A 6 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 13 THR OG1 : rot -87:sc= 0.27 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 50:sc= 0.0359 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.505 -6.039 5.830 1.00 0.00 C HETATM 2 O ACE A 1 -0.580 -7.188 6.269 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.215 -5.656 4.535 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.932 -4.860 4.735 1.00 0.00 H new HETATM 0 H2 ACE A 1 -0.482 -5.309 3.807 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.739 -6.525 4.137 1.00 0.00 H new ATOM 7 N ILE A 2 0.183 -5.053 6.419 1.00 0.00 N ATOM 8 CA ILE A 2 0.943 -5.234 7.692 1.00 0.00 C ATOM 9 C ILE A 2 0.863 -3.904 8.507 1.00 0.00 C ATOM 10 O ILE A 2 0.037 -3.804 9.419 1.00 0.00 O ATOM 11 CB ILE A 2 2.356 -5.905 7.488 1.00 0.00 C ATOM 12 CG1 ILE A 2 3.044 -6.206 8.851 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.312 -5.171 6.508 1.00 0.00 C ATOM 14 CD1 ILE A 2 4.294 -7.094 8.788 1.00 0.00 C ATOM 0 H ILE A 2 0.237 -4.107 6.040 1.00 0.00 H new ATOM 0 HA ILE A 2 0.480 -5.989 8.327 1.00 0.00 H new ATOM 0 HB ILE A 2 2.139 -6.848 6.987 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.318 -5.258 9.315 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.315 -6.683 9.506 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.254 -5.716 6.442 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.852 -5.120 5.521 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.502 -4.162 6.873 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.690 -7.237 9.794 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.032 -8.062 8.360 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.050 -6.615 8.166 1.00 0.00 H new ATOM 26 N TRP A 3 1.693 -2.896 8.181 1.00 0.00 N ATOM 27 CA TRP A 3 1.706 -1.576 8.881 1.00 0.00 C ATOM 28 C TRP A 3 0.418 -0.699 8.739 1.00 0.00 C ATOM 29 O TRP A 3 -0.063 -0.159 9.739 1.00 0.00 O ATOM 30 CB TRP A 3 3.016 -0.798 8.551 1.00 0.00 C ATOM 31 CG TRP A 3 3.266 -0.340 7.099 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.883 -1.107 6.086 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.009 0.893 6.519 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.011 -0.387 4.884 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.470 0.853 5.178 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.417 2.075 7.038 1.00 0.00 C ATOM 37 CZ2 TRP A 3 3.346 1.992 4.349 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.303 3.185 6.199 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.764 3.145 4.877 1.00 0.00 C ATOM 0 H TRP A 3 2.377 -2.963 7.427 1.00 0.00 H new ATOM 0 HA TRP A 3 1.694 -1.819 9.944 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.041 0.088 9.185 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.856 -1.426 8.848 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.217 -2.125 6.218 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.410 -0.705 4.001 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.063 2.114 8.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.695 1.970 3.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.851 4.091 6.576 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.667 4.023 4.255 1.00 0.00 H new ATOM 50 N GLY A 4 -0.119 -0.559 7.516 1.00 0.00 N ATOM 51 CA GLY A 4 -1.331 0.245 7.254 1.00 0.00 C ATOM 52 C GLY A 4 -1.552 0.331 5.737 1.00 0.00 C ATOM 53 O GLY A 4 -2.279 -0.488 5.168 1.00 0.00 O ATOM 0 H GLY A 4 0.271 -0.997 6.681 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.197 -0.210 7.736 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.219 1.244 7.676 1.00 0.00 H new ATOM 57 N ASP A 5 -0.916 1.327 5.098 1.00 0.00 N ATOM 58 CA ASP A 5 -0.994 1.526 3.624 1.00 0.00 C ATOM 59 C ASP A 5 0.061 0.609 2.887 1.00 0.00 C ATOM 60 O ASP A 5 0.898 -0.041 3.525 1.00 0.00 O ATOM 61 CB ASP A 5 -0.806 3.061 3.393 1.00 0.00 C ATOM 62 CG ASP A 5 -0.925 3.571 1.944 1.00 0.00 C ATOM 63 OD1 ASP A 5 0.093 3.858 1.307 1.00 0.00 O ATOM 0 H ASP A 5 -0.336 2.017 5.575 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.950 1.221 3.197 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.544 3.587 3.999 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.177 3.342 3.771 1.00 0.00 H new ATOM 68 N SER A 6 0.026 0.529 1.539 1.00 0.00 N ATOM 69 CA SER A 6 0.988 -0.294 0.752 1.00 0.00 C ATOM 70 C SER A 6 2.440 0.286 0.694 1.00 0.00 C ATOM 71 O SER A 6 3.390 -0.456 0.956 1.00 0.00 O ATOM 72 CB SER A 6 0.390 -0.530 -0.653 1.00 0.00 C ATOM 73 OG SER A 6 1.170 -1.466 -1.392 1.00 0.00 O ATOM 0 H SER A 6 -0.658 1.024 0.966 1.00 0.00 H new ATOM 0 HA SER A 6 1.117 -1.245 1.269 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.632 -0.897 -0.560 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.341 0.415 -1.194 1.00 0.00 H new ATOM 0 HG SER A 6 0.770 -1.599 -2.277 1.00 0.00 H new ATOM 79 N GLY A 7 2.612 1.579 0.347 1.00 0.00 N ATOM 80 CA GLY A 7 3.946 2.224 0.251 1.00 0.00 C ATOM 81 C GLY A 7 4.619 2.097 -1.133 1.00 0.00 C ATOM 82 O GLY A 7 5.719 1.549 -1.233 1.00 0.00 O ATOM 0 H GLY A 7 1.838 2.205 0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.843 3.281 0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.603 1.785 1.002 1.00 0.00 H new ATOM 86 N LYS A 8 3.954 2.611 -2.185 1.00 0.00 N ATOM 87 CA LYS A 8 4.459 2.570 -3.585 1.00 0.00 C ATOM 88 C LYS A 8 3.703 3.660 -4.407 1.00 0.00 C ATOM 89 O LYS A 8 4.308 4.672 -4.771 1.00 0.00 O ATOM 90 CB LYS A 8 4.390 1.130 -4.186 1.00 0.00 C ATOM 91 CG LYS A 8 5.044 0.976 -5.580 1.00 0.00 C ATOM 92 CD LYS A 8 5.003 -0.458 -6.159 1.00 0.00 C ATOM 93 CE LYS A 8 3.616 -1.015 -6.551 1.00 0.00 C ATOM 94 NZ LYS A 8 3.016 -0.307 -7.703 1.00 0.00 N ATOM 0 H LYS A 8 3.047 3.070 -2.095 1.00 0.00 H new ATOM 0 HA LYS A 8 5.522 2.810 -3.620 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.874 0.440 -3.495 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.344 0.830 -4.256 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.544 1.649 -6.277 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.083 1.298 -5.516 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.641 -0.486 -7.042 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.444 -1.133 -5.425 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.710 -2.074 -6.791 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.945 -0.940 -5.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.088 -0.723 -7.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.898 0.699 -7.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.639 -0.399 -8.530 1.00 0.00 H new ATOM 108 N LEU A 9 2.403 3.447 -4.708 1.00 0.00 N ATOM 109 CA LEU A 9 1.564 4.404 -5.480 1.00 0.00 C ATOM 110 C LEU A 9 0.092 4.301 -4.975 1.00 0.00 C ATOM 111 O LEU A 9 -0.392 5.239 -4.335 1.00 0.00 O ATOM 112 CB LEU A 9 1.763 4.197 -7.015 1.00 0.00 C ATOM 113 CG LEU A 9 1.026 5.186 -7.962 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.541 6.635 -7.838 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.139 4.717 -9.425 1.00 0.00 C ATOM 0 H LEU A 9 1.900 2.606 -4.424 1.00 0.00 H new ATOM 0 HA LEU A 9 1.874 5.435 -5.308 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.830 4.255 -7.229 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.442 3.186 -7.265 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.019 5.187 -7.653 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.988 7.278 -8.523 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.397 6.986 -6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.602 6.667 -8.087 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.618 5.421 -10.074 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.190 4.669 -9.712 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.690 3.729 -9.526 1.00 0.00 H new ATOM 127 N ILE A 10 -0.608 3.177 -5.248 1.00 0.00 N ATOM 128 CA ILE A 10 -2.020 2.953 -4.819 1.00 0.00 C ATOM 129 C ILE A 10 -1.998 2.298 -3.398 1.00 0.00 C ATOM 130 O ILE A 10 -1.714 1.106 -3.245 1.00 0.00 O ATOM 131 CB ILE A 10 -2.803 2.219 -5.969 1.00 0.00 C ATOM 132 CG1 ILE A 10 -4.355 2.318 -5.860 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.315 0.793 -6.336 1.00 0.00 C ATOM 134 CD1 ILE A 10 -5.094 1.273 -5.009 1.00 0.00 C ATOM 0 H ILE A 10 -0.216 2.395 -5.772 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.596 3.868 -4.682 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.522 2.817 -6.836 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.598 3.303 -5.462 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.763 2.273 -6.870 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.933 0.393 -7.140 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.276 0.837 -6.664 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.393 0.146 -5.462 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.165 1.476 -5.032 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.905 0.277 -5.410 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.737 1.324 -3.980 1.00 0.00 H new HETATM 146 N SET A 11 -2.288 3.111 -2.360 1.00 0.00 N HETATM 147 CA SET A 11 -2.276 2.670 -0.933 1.00 0.00 C HETATM 148 CB SET A 11 -3.267 1.542 -0.518 1.00 0.00 C HETATM 149 OG SET A 11 -2.856 0.669 0.251 1.00 0.00 O HETATM 150 NT SET A 11 -2.163 3.648 1.436 1.00 0.00 N HETATM 151 C SET A 11 -2.407 3.920 -0.017 1.00 0.00 C HETATM 0 HA SET A 11 -1.314 2.175 -0.801 1.00 0.00 H new HETATM 0 H SET A 11 -2.701 3.221 2.190 1.00 0.00 H new ATOM 157 N THR A 12 -4.535 1.564 -0.980 1.00 0.00 N ATOM 158 CA THR A 12 -5.547 0.519 -0.629 1.00 0.00 C ATOM 159 C THR A 12 -5.331 -0.840 -1.387 1.00 0.00 C ATOM 160 O THR A 12 -6.131 -1.257 -2.230 1.00 0.00 O ATOM 161 CB THR A 12 -7.000 1.075 -0.773 1.00 0.00 C ATOM 162 OG1 THR A 12 -7.261 1.510 -2.105 1.00 0.00 O ATOM 163 CG2 THR A 12 -7.360 2.220 0.192 1.00 0.00 C ATOM 0 HA THR A 12 -5.396 0.273 0.422 1.00 0.00 H new ATOM 0 HB THR A 12 -7.629 0.225 -0.508 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.008 0.804 -2.735 1.00 0.00 H new ATOM 0 HG21 THR A 12 -8.388 2.536 0.014 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.260 1.874 1.221 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.687 3.061 0.025 1.00 0.00 H new ATOM 171 N THR A 13 -4.225 -1.524 -1.044 1.00 0.00 N ATOM 172 CA THR A 13 -3.830 -2.840 -1.617 1.00 0.00 C ATOM 173 C THR A 13 -3.103 -3.598 -0.468 1.00 0.00 C ATOM 174 O THR A 13 -1.927 -3.345 -0.181 1.00 0.00 O ATOM 175 CB THR A 13 -2.953 -2.760 -2.909 1.00 0.00 C ATOM 176 OG1 THR A 13 -1.860 -1.859 -2.756 1.00 0.00 O ATOM 177 CG2 THR A 13 -3.723 -2.359 -4.175 1.00 0.00 C ATOM 0 H THR A 13 -3.563 -1.178 -0.349 1.00 0.00 H new ATOM 0 HA THR A 13 -4.721 -3.364 -1.964 1.00 0.00 H new ATOM 0 HB THR A 13 -2.595 -3.781 -3.041 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.149 -0.951 -2.986 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.038 -2.328 -5.023 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.509 -3.089 -4.369 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.169 -1.375 -4.033 1.00 0.00 H new ATOM 185 N ALA A 14 -3.821 -4.528 0.190 1.00 0.00 N ATOM 186 CA ALA A 14 -3.275 -5.328 1.313 1.00 0.00 C ATOM 187 C ALA A 14 -2.541 -6.590 0.807 1.00 0.00 C ATOM 188 O ALA A 14 -3.089 -7.511 0.198 1.00 0.00 O ATOM 189 CB ALA A 14 -4.432 -5.690 2.263 1.00 0.00 C ATOM 190 OXT ALA A 14 -1.205 -6.568 1.111 1.00 0.00 O ATOM 0 H ALA A 14 -4.791 -4.748 -0.037 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.533 -4.738 1.852 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.048 -6.279 3.096 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.889 -4.777 2.645 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.179 -6.271 1.722 1.00 0.00 H new TER 197 ALA A 14